LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-269-g5a12c762f3-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
#CTIP potential for NiO
#Contributing author: Gabriel Plummer (NASA)

#Initialize
units		metal
atom_style	charge
dimension	3
boundary	p p p

#Create Structure
read_data	data.ctip
Reading data file ...
  orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1728 atoms
  read_data CPU = 0.004 seconds

#Define Charges
group		type1 type 1
864 atoms in group type1
compute		charge1 type1 property/atom q
compute		q1 type1 reduce ave c_charge1
group		type2 type 2
864 atoms in group type2
compute		charge2 type2 property/atom q
compute		q2 type2 reduce ave c_charge2

#Define Potential
pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
pair_coeff	* * eam/fs NiO.eam.fs Ni O
Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29
pair_coeff	* * coul/ctip NiO.ctip Ni O
Reading coul/ctip potential file NiO.ctip with DATE: 2024-09-11
fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10

#Setup
timestep	0.001
thermo		100
thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2

#Minimization
fix		relax all box/relax iso 0
minimize	1e-10 1e-10 100000 100000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419

@Article{Gissinger24,
 author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
 title = {Type Label Framework for Bonded Force Fields in LAMMPS},
 journal = {J. Phys. Chem. B},
 year =    2024,
 volume =  128,
 number =  13,
 pages =   {3282–-3297}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 4 4 4
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair eam/fs, perpetual, trim from (2)
      attributes: half, newton on, cut 8
      pair build: trim
      stencil: none
      bin: none
  (2) pair coul/ctip, perpetual, half/full from (3)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (3) fix qeq/ctip, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
 (src/min.cpp:219)
Per MPI rank memory allocation (min/avg/max) = 55.22 | 55.22 | 55.22 Mbytes
   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
         0   0             -9633.183       24.719478      24.719478      24.719478     -1491.273      -1491.273      -1491.273       1.2374666     -1.2374666    
         6   0             -9633.1929      24.707505      24.707505      24.707505      0.0050470506   0.0050470504   0.0050470502   1.2410908     -1.2410908    
Loop time of 1.04745 on 1 procs for 6 steps with 1728 atoms

99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -9633.18301850704  -9633.19294329023  -9633.19294333485
  Force two-norm initial, final = 42.177998 0.00014264694
  Force max component initial, final = 42.177998 0.00014260857
  Final line search alpha, max atom move = 0.0079490417 1.1336014e-06
  Iterations, force evaluations = 6 8

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.3534     | 0.3534     | 0.3534     |   0.0 | 33.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0004205  | 0.0004205  | 0.0004205  |   0.0 |  0.04
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0.69216    | 0.69216    | 0.69216    |   0.0 | 66.08
Other   |            | 0.001461   |            |       |  0.14

Nlocal:           1728 ave        1728 max        1728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          13897 ave       13897 max       13897 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         216000 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.34317e+06 ave 2.34317e+06 max 2.34317e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2343168
Ave neighs/atom = 1356
Neighbor list builds = 0
Dangerous builds = 0
unfix		relax

#Dynamics
reset_timestep	0
variable	T equal 1000
variable	rnd equal round(random(0,999,${T}))
variable	rnd equal round(random(0,999,1000))
velocity	all create ${T} ${rnd} mom yes rot yes
velocity	all create 1000 ${rnd} mom yes rot yes
velocity	all create 1000 233 mom yes rot yes
fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
fix		npt all npt temp 1000 ${T} 0.1 iso 0 0 1
fix		npt all npt temp 1000 1000 0.1 iso 0 0 1
run		1000
Per MPI rank memory allocation (min/avg/max) = 54.35 | 54.35 | 54.35 Mbytes
   Step          Temp          PotEng           Lx             Ly             Lz            Pxx            Pyy            Pzz            c_q1           c_q2     
         0   1000          -9633.1929      24.707505      24.707505      24.707505      15934.991      15754.787      15735.602      1.2410908     -1.2410908    
       100   600.77874     -9528.0602      24.816519      24.816519      24.816519     -16709.313     -15443.072     -17750.832      1.2181988     -1.2181988    
       200   578.84295     -9490.9794      24.812627      24.812627      24.812627     -5879.8769     -4851.4601     -6722.107       1.2254363     -1.2254363    
       300   694.7973      -9478.5512      24.764285      24.764285      24.764285      14639.415      13827.989      13766.766      1.2372201     -1.2372201    
       400   803.93731     -9462.2542      24.866629      24.866629      24.866629     -4644.2854     -6017.2884     -7744.2567      1.2086229     -1.2086229    
       500   893.70492     -9441.0072      24.891756      24.891756      24.891756     -5784.2232     -8219.1644     -4187.392       1.2001224     -1.2001224    
       600   947.21728     -9416.7532      24.863623      24.863623      24.863623      11265.076      12952.469      11331.883      1.2115124     -1.2115124    
       700   1040.4874     -9409.8397      24.933859      24.933859      24.933859     -6570.5927     -8532.7457     -3284.7317      1.1902794     -1.1902794    
       800   1037.9366     -9398.4828      24.935138      24.935138      24.935138     -4681.8676     -2576.4998     -7160.562       1.1880324     -1.1880324    
       900   1049.4211     -9411.115       24.899733      24.899733      24.899733      3250.2695      8121.9271      5945.0542      1.2024086     -1.2024086    
      1000   964.18789     -9412.4405      24.926442      24.926442      24.926442     -7652.603      -5142.9259     -8351.8835      1.1908935     -1.1908935    
Loop time of 183.932 on 1 procs for 1000 steps with 1728 atoms

Performance: 0.470 ns/day, 51.092 hours/ns, 5.437 timesteps/s, 9.395 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.347     | 37.347     | 37.347     |   0.0 | 20.30
Neigh   | 0.22667    | 0.22667    | 0.22667    |   0.0 |  0.12
Comm    | 0.052514   | 0.052514   | 0.052514   |   0.0 |  0.03
Output  | 0.00053967 | 0.00053967 | 0.00053967 |   0.0 |  0.00
Modify  | 146.29     | 146.29     | 146.29     |   0.0 | 79.53
Other   |            | 0.01552    |            |       |  0.01

Nlocal:           1728 ave        1728 max        1728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          13901 ave       13901 max       13901 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         210388 ave      210388 max      210388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.23448e+06 ave 2.23448e+06 max 2.23448e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2234476
Ave neighs/atom = 1293.0995
Neighbor list builds = 5
Dangerous builds = 0
Total wall time: 0:03:05
